MMsINC Database Search


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MMsINC code: MMs02904151

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O=C1CC(CC(=O)C1=CNc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C16H17NO3/c1-10-7-15(19)14(16(20)8-10)9-17-13-5-3-12(4-6-13)11(2)18/h3-6,9-10,17H,7-8H2,1-2H3/b14-9-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6093 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.06814	SlogP: 2.7531	Reactive groups: 1

Topological Properties
Globularity: 0.0230041	Sterimol/B1: 2.5523	Sterimol/B2: 3.23862	Sterimol/B3: 3.75526
Sterimol/B4: 4.77476	Sterimol/L: 17.3068

Surface and Volume Properties
Accessible surface: 511.775	Positive charged surface: 285.279	Negative charged surface: 226.497	Volume: 263.5
Hydrophobic surface: 367.028	Hydrophilic surface: 144.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.